9-(2-amino-5-methylpyrimidin-4-yl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 334582
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)C)CC2)c(cnc1N)C
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)c1nc(N)ncc1C
• InChI: InChI=1S/C15H23N5O/c1-11-9-17-14(16)18-13(11)20-7-5-15(6-8-20)4-3-12(21)19(2)10-15/h9H,3-8,10H2,1-2H3,(H2,16,17,18)
• InChIKey: JHHUEBILIJBPIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-amino-5-methylpyrimidin-4-yl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-amino-5-methylpyrimidin-4-yl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-amino-5-methylpyrimidin-4-yl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 17.624743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24006183
• LogD (pH = 7.4): 0.83214754
• Log P: 1.0000616
• 摩尔折射率: 84.3141 cm^3
• 极化性: 30.760866 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.51
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 1